Compound Detail
CHEMBL5184749
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Basic Information
| ChEMBL ID | CHEMBL5184749 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | REWSLBJUSMBYHR-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
3
PK Parameters
9
Publications
0
Known Names
Molecular Properties
400.8
MW (Da)
4.95
ALogP
5
HBA
3
HBD
78.5
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| High affinity nerve growth factor receptor CHEMBL2815 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| NT-3 growth factor receptor CHEMBL5608 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| BDNF/NT-3 growth factors receptor CHEMBL4898 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| KM12 CHEMBL614709 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| BaF3 CHEMBL614524 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| THLE-2 CHEMBL4296500 | IC50 | 4.36 | 4.36 | 44000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 43.5 | mL.min-1.g-1 | Homo sapiens |
| CL | 39.1 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 0.5317 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| High affinity nerve growth factor receptor | IC50 | = | 15.0 | nM | 7.82 | Inhibition of N-terminal human TRKA (436 to 790 residues) expressed in baculovir... | 35617855 |
| NT-3 growth factor receptor | IC50 | = | 23.0 | nM | 7.64 | Inhibition of N-terminal human TRKC (456 to 825 residues) expressed in baculovir... | 35617855 |
| BDNF/NT-3 growth factors receptor | IC50 | = | 24.0 | nM | 7.62 | Inhibition of N-terminal human TRKB (456 to 822 residues) expressed in baculovir... | 35617855 |
| KM12 | IC50 | = | 50.0 | nM | 7.3 | Antiproliferative activity against human KM12 cells assessed as inhibition of ce... | 35617855 |
| BaF3 | IC50 | = | 1100.0 | nM | 5.96 | Antiproliferative activity against mouse BaF3 cells harboring TRKA G595R mutant ... | 35617855 |
| THLE-2 | IC50 | = | 44000.0 | nM | 4.36 | Antiproliferative activity against human THLE-2 cells assessed as inhibition of ... | 35617855 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35617855 | 10.1016/j.ejmech.2022.114451 | ADMET | 5 |
| 35617855 | 10.1016/j.ejmech.2022.114451 | High affinity nerve growth factor receptor | 1 |
| 35617855 | 10.1016/j.ejmech.2022.114451 | BDNF/NT-3 growth factors receptor | 1 |
| 35617855 | 10.1016/j.ejmech.2022.114451 | NT-3 growth factor receptor | 1 |
| 35617855 | 10.1016/j.ejmech.2022.114451 | KM12 | 1 |
| 35617855 | 10.1016/j.ejmech.2022.114451 | MCF7 | 1 |
| 35617855 | 10.1016/j.ejmech.2022.114451 | THLE-2 | 1 |
| 35617855 | 10.1016/j.ejmech.2022.114451 | BaF3 | 1 |
| 35617855 | 10.1016/j.ejmech.2022.114451 | A549 | 1 |
Data from ChEMBL 36 via Core Engine